CID 3007068

Chembl148681

Structural Information

Molecular Formula

C₁₀H₈N₂O₂S

SMILES

CN1C2=C(C=C(C=C2)C(=S)N)C(=O)C1=O

InChI

InChI=1S/C10H8N2O2S/c1-12-7-3-2-5(9(11)15)4-6(7)8(13)10(12)14/h2-4H,1H3,(H2,11,15)

InChIKey

PAOUENQJLUCJPL-UHFFFAOYSA-N

Compound name

1-methyl-2,3-dioxoindole-5-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 220.03065 Da
Monoisotopic Mass: 0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	221.03793	145.3
[M+Na]+	243.01987	156.0
[M-H]-	219.02337	149.1
[M+NH4]+	238.06447	165.9
[M+K]+	258.99381	151.9
[M+H-H2O]+	203.02791	140.0
[M+HCOO]-	265.02885	162.5
[M+CH3COO]-	279.04450	189.8
[M+Na-2H]-	241.00532	145.4
[M]+	220.03010	146.7
[M]-	220.03120	146.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.